Molecule

ID:3311

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NOS₂
Molecular Mass
179.30352
Exact Mass
179.04385604
Charge
0
InChI
InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1
InChIKey
JOUZYBMKOXDVCY-ZCFIWIBFSA-N
Canonic Smiles
CCCSSC[C@@H](C=O)N
Isomeric Smiles
N[C@H](C=O)CSSCCC
Calculated Properties
JChem
Acid pKa
15.9946
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3537192
LogD (pH = 7.4)
0.284183
Log P
0.68357563
Molar Refractivity
49.3289
Polarizability
19.54688
Polar Surface Area
43.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.13
LOG S
-2.05
Solubility (Water)
1.60e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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